2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate

C28H29N7O2S — CID 135283092

About 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate

2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 135283092) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
• PubChem CID: 135283092
• Molecular Formula: C28H29N7O2S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
• SMILES: C=C(C)CNCCOC(=O)NCc1ccc(Cn2c(-c3cnsc3)nc3c(N)nc4ccccc4c32)cc1
• InChI: InChI=1S/C28H29N7O2S/c1-18(2)13-30-11-12-37-28(36)31-14-19-7-9-20(10-8-19)16-35-25-22-5-3-4-6-23(22)33-26(29)24(25)34-27(35)21-15-32-38-17-21/h3-10,15,17,30H,1,11-14,16H2,2H3,(H2,29,33)(H,31,36)
• InChIKey: VPNVSFBGZKZOBJ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate?

The IUPAC name of 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate (CID 135283092) is 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate?

The canonical SMILES for 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate is C=C(C)CNCCOC(=O)NCc1ccc(Cn2c(-c3cnsc3)nc3c(N)nc4ccccc4c32)cc1.

What is the InChIKey of 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate?

The InChIKey is VPNVSFBGZKZOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-18(2)13-30-11-12-37-28(36)31-14-19-7-9-20(10-8-19)16-35-25-22-5-3-4-6-23(22)33-26(29)24(25)34-27(35)21-15-32-38-17-21/h3-10,15,17,30H,1,11-14,16H2,2H3,(H2,29,33)(H,31,36).

What are the key properties of 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate?

2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 527.65 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-thiazol-4-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 135283092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).